From BIG data to HOT extreme-properties of high entropy carbides carbo nitrides and borides

Date

Oct 17, 2024

Time

1:40 PM - 3:40 PM

Speaker

Stefano Curtarolo

Affiliation

Materials Science, Electrical Engineering and Physics Director, Center for Extreme Materials Duke University

Series

TUD nanoSeminar

Language

en

Main Topic

Physik

Other Topics

Physik

Host

Arezoo Dianat

Description

The need for improved functionalities in extreme environments is fueling interest in high entropy ceramics While resilient compositions can be stabilized by maximizing entropy still the search for new systems is mostly performed with trial and error and phenomenological techniques, as effective computational discovery is challenged by the immense number of configurations the synthesizability of high entropy ceramics is typically assessed using ideal entropy along with the formation enthalpies from density functional theory, with simplified descriptors or machine learning methods. With re spect to vibrations even if they may have significant impact on phase stability their contributions are drastically approximated to reduce the high computational cost, or often avoided with the hope of them being negligible, due to the technical difficulties posed in calculating disordered systems. In this presentation I will address many of the problems solutions in the discovery of disordered ceramics [Nature, 625, 66 (2024)] offer some data based effective solutions [Nat. Comms15, 3328 (2024)] , and discuss the avenues opened by the latter, especially for plasmonic hyperbolic applications ripe for ultra high temperature photocatalysis discoveries [Nat.Comms13, 5993 (2022)].

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Last modified: Oct 17, 2024, 7:39:08 AM